Ab Initio Study of the Electronic and Vibrational Properties of 1-nm-Diameter Single-Walled Nanotubes

Abstract

See, stats, and : https ://www. researchgate. net/ publication/ 273076879 Ab Properties -nm-Diameter -Walled Nanotubes Article DOI : 10 . 4236 / ampc . 2013 . 32025 CITATIONS 4 READS 201 4 : Some : Spectroscopy Study View Jesús University (Venezuela) 19 SEE Chrystian University (Venezuela) 62 SEE Jesus Universidad 281 , 333 SEE Jean - Marc . Broto Paul - Toulouse 269 , 332 SEE All . The . ABSTRACT The electronic structure , band gap , density of states of the (8 , 8) , (14 , 0) and (12 , 3) single - walled carbon nanotubes by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) method in the framework den - sity - functional theory (DFT) with the generalized gradients approximation (GGA) were studied . Also , we studied the vibrational properties of the (8 , 8) and (14 , 0) nanotubes . Only the calculated relaxed geometry for (12 , 3) nanotube show significant deviations from the ideal rolled graphene sheet configuration . The electronic transition energies of van Hove singularities were studied and compared with previous results . The calculated band structures , density of states and dis - persion curves for all tubes were in good agreement with theoretical and experimental results .